1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 398839
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2ccc(OC(F)F)cc2)CCC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCN(CC1)c1ccnc(c1)C)F
• InChI: InChI=1S/C19H23F2N3O/c1-15-13-17(7-8-22-15)24-10-2-9-23(11-12-24)14-16-3-5-18(6-4-16)25-19(20)21/h3-8,13,19H,2,9-12,14H2,1H3
• InChIKey: ZBTVSFFHOYFIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[4-(difluoromethoxy)benzyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9500954
• LogD (pH = 7.4): 0.9905914
• Log P: 3.3956268
• 摩尔折射率: 94.9214 cm^3
• 极化性: 35.688015 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.42
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5